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Compound Detail

CHEMBL1170079

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NC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170079
Phase Preclinical
Structure Type MOL
InChI Key YPLRTLOSTFWOTD-GJGATLCTSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
-0.37
ALogP
7
HBA
5
HBD
142.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO7
MW 375.38
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.82

Activity Summary

EC50 1 meas. best 7.11
Kd 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 EC50 7.11 7.11 78.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.0 nM 9.0 Binding affinity to biotinylated Escherichia coli FimH-lectin domain after 30 mi... 22449031
Unchecked EC50 = 78.0 nM 7.11 Displacement of 5(6)-FAM-mannoside from Escherichia coli FimH by fluorescence po... 20507142

Literature References

PubMed DOI Target Context # Activities
20507142 10.1021/jm100438s Unchecked 2
22449031 10.1021/jm300165m Unchecked 2

Data from ChEMBL 36 via Core Engine